5,14-Dichlorobenzo[rst]phenanthro[10,1,2-cde]pentaphene-9,18-dione (C34H14Cl2O2) - #2253

CAM-B3LYP def2-TZVP q = 0 2S+1 = 1

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS Orbitals Excitons

LUMO+3 Au 0 -0.402 eV
LUMO+2 Au 0 -0.700 eV
LUMO+1 Au 0 -1.202 eV
LUMO ● Ag 0 -2.629 eV
HOMO ● Au 2 -7.058 eV
HOMO-1 Ag 2 -8.157 eV
HOMO-2 Ag 2 -8.731 eV
HOMO-3 Au 2 -8.820 eV
HOMO-4 Ag 2 -8.853 eV
HOMO-5 Au 2 -8.874 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -64614.06

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 19:38:23

Added 2026-09-15 09:43:49

Legacy ID None

System

Full Name 5,14-Dichlorobenzo[rst]phenanthro[10,1,2-cde]pentaphene-9,18-dione

Short Name Vat Violet 1

PubChem CID 14884

Formula C34H14Cl2O2

Mass 525.4 u

Point Group Ci

Orientation xy

Aliases 19,33-dichlorononacyclo[18.10.2.2^{2,5}.0^{3,16}.0^{4,13}.0^{6,11}.0^{17,31}.0^{21,26}.0^{28,32}]tetratriaconta-1(31),2(34),3(16),4(13),5(33),6,8,10,14,17,19,21,23,25,28(32),29-hexadecaene-12,27-dione
Tinon Violet 2RB
Tinon Violet 4R
Violet kypova 1

Geometry

Substrate

Light

Energy Mode
Polarization
Handedness

Momentum Space

k-Path

Detector

Real Space

Spectrum

Broadening
Energy Axis
Peak Scaling

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Intensity Scale
Lobe Colours
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Scene

Hemisphere
ID XC Functional Basis Set Code Charge Spin Casida Legacy
2253 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM